# # CMake project file for WHAM single chain version # enable_language (Fortran) #================================ # Set source file lists #================================ set(UNRES_WHAM_SRC0 wham_multparm.F bxread.F xread.F cxread.F enecalc1.F energy_p_new.F initialize_p.F molread_zs.F openunits.F readrtns.F arcos.f cartder.f cartprint.f chainbuild.f geomout.F gnmr1.f icant.f intcor.f int_from_cart.f make_ensemble1.F matmult.f misc.f mygetenv.F parmread.F pinorm.f printmat.f rescode.f setup_var.f slices.F ssMD.F store_parm.F timing.F wham_calc1.F readrtns_compar.F readpdb.f fitsq.f contact.f elecont.f contfunc.f cont_frag.f conf_compar.F match_contact.f angnorm.f odlodc.f promienie.f qwolynes.f read_ref_str.F rmscalc.f secondary.f proc_cont.f define_pairs.f mysort.f ) set(UNRES_WHAM_PP_SRC bxread.F chainbuild.F conf_compar.F cxread.F enecalc1.F energy_p_new.F geomout.F initialize_p.F make_ensemble1.F molread_zs.F mygetenv.F openunits.F parmread.F read_ref_str.F readrtns_compar.F readrtns.F slices.F ssMD.F store_parm.F timing.F wham_calc1.F wham_multparm.F xread.F proc_proc.c ) #================================================ # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) else () set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Add MPI compiler flags #========================================= if(UNRES_WITH_MPI) set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}") endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= # Settings for GAB force field #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # Additional flags #========================================= set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM ") #========================================= # System specific flags #========================================= if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") set(CPPFLAGS "${CPPFLAGS} -DLINUX") endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") #========================================= # Compiler specific flags #========================================= if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags set(CPPFLAGS "${CPPFLAGS} -DPGI") elseif (Fortran_COMPILER_NAME STREQUAL "f95") # Add new gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Add MPI preprocessor flags #========================================= set(CPPFLAGS "${CPPFLAGS} -DMPI") #========================================= # Add 64-bit specific preprocessor flags #========================================= if (architektura STREQUAL "64") set(CPPFLAGS "${CPPFLAGS} -DAMD64") endif (architektura STREQUAL "64") #========================================= # Apply preprocesor flags to *.F files #========================================= set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) #======================================== # Setting binary name #======================================== set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe") #========================================= # cinfo.f workaround for CMake #========================================= # get the current date TODAY(DATE) # generate cinfo.f set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f") FILE(WRITE ${CINFO} "C CMake generated file subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}' ") CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" ) CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" ) CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" ) CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" ) CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" ) CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" ) CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}") FILE(APPEND ${CINFO} " write(iout,*)'++++ End of compile info ++++' return end ") # set include path set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" ) #========================================= # Set full unres CSA sources #========================================= set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c) #========================================= # Build the binary #========================================= add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} ) set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN}) set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) #========================================= # Link libraries #========================================= # link MPI libraries target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} ) # link libxdrf.a target_link_libraries( UNRES_WHAM_BIN xdrf ) #========================================= # Install Path #========================================= install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham) #========================================= # TESTS #========================================= #-- Copy all the data files from the test directory into the source directory #SET(UNRES_TEST_FILES # ala10.inp # ) #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") # ADD_CUSTOM_COMMAND ( # TARGET ${UNRES_BIN} # POST_BUILD # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} # ) #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) #========================================= # Generate data test files #========================================= # test_single_ala.sh #========================================= #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh #"#!/bin/sh #export POT=GB #export PREFIX=ala10 #----------------------------------------------------------------------------- #UNRES_BIN=./${UNRES_BIN} #----------------------------------------------------------------------------- #DD=${CMAKE_SOURCE_DIR}/PARAM #export BONDPAR=$DD/bond.parm #export THETPAR=$DD/thetaml.5parm #export ROTPAR=$DD/scgauss.parm #export TORPAR=$DD/torsion_631Gdp.parm #export TORDPAR=$DD/torsion_double_631Gdp.parm #export ELEPAR=$DD/electr_631Gdp.parm #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 #export SCPPAR=$DD/scp.parm #export SCCORPAR=$DD/rotcorr_AM1.parm #export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- #$UNRES_BIN #") #========================================= # ala10.inp #========================================= #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp #"ala10 unblocked #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & #reset_moment=1000 reset_vel=1000 MDPDB #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & #WVDWPP=0.11371 WHPB=1.00000 & #CUTOFF=7.00000 WCORR4=0.00000 #12 #XAAAAAAAAAAX # 0 # 0 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 # 90.0000 90.0000 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 # 180.0000 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 # 110.0000 110.0000 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 # -120.0000 -120.0000 #") # Add tests #if(NOT UNRES_WITH_MPI) # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) #endif(NOT UNRES_WITH_MPI)